GENERAL INFO

Title: 000273426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -915.689120995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6556 -0.2307 -0.3153 4.6720

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4850 -116.2410 -113.2547 -5.5875 4.4290 5.5545

JOB |

Energies

Energy Value Units
SCF Done: -915.689212681 Eh
Zero-point correction 0.227869 Eh
Thermal correction to Energy 0.244999 Eh
Thermal correction to Enthalpy 0.245943 Eh
Thermal correction to Gibbs Free Energy 0.180986 Eh
Sum of electronic and zero-point Energies -915.461344 Eh
Sum of electronic and thermal Energies -915.444214 Eh
Sum of electronic and thermal Enthalpies -915.443270 Eh
Sum of electronic and thermal Free Energies -915.508227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6723 0.0136 -0.0254 4.6724

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3737 -120.4519 -108.8690 8.2761 -0.1118 0.0881

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